(3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C8H10Cl3NO2 — CID 59428108

IUPAC(3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESC[C@@]12CCCN1[C@@H](C(Cl)(Cl)Cl)OC2=O
InChIInChI=1S/C8H10Cl3NO2/c1-7-3-2-4-12(7)5(8(9,10)11)14-6(7)13/h5H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyCQNBNGSUEQTECE-VDTYLAMSSA-N
MW258.53 g/mol
LogP2.09
Rot. Bonds

About (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 59428108) has the molecular formula C8H10Cl3NO2 and a molecular weight of 258.53 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID59428108
Molecular FormulaC8H10Cl3NO2
Molecular Weight258.53 g/mol
Exact Mass256.98
IUPAC Name(3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESC[C@@]12CCCN1[C@@H](C(Cl)(Cl)Cl)OC2=O
InChIInChI=1S/C8H10Cl3NO2/c1-7-3-2-4-12(7)5(8(9,10)11)14-6(7)13/h5H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyCQNBNGSUEQTECE-VDTYLAMSSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.53
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 59428108) is (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is C[C@@]12CCCN1[C@@H](C(Cl)(Cl)Cl)OC2=O.
What is the InChIKey of (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is CQNBNGSUEQTECE-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H10Cl3NO2/c1-7-3-2-4-12(7)5(8(9,10)11)14-6(7)13/h5H,2-4H2,1H3/t5-,7+/m1/s1.
What are the key properties of (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 258.53 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 59428108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).